分子内力
氢键
分子
键能
计算化学
氢
氢分子
化学
材料科学
有机化学
作者
Milind M. Deshmukh,Shridhar R. Gadre,Libero J. Bartolotti
摘要
A novel method, based on the molecular tailoring approach for estimating intramolecular hydrogen bond energies, is proposed. Here, as a case study, the O-H...O bond energy is directly estimated by addition/subtraction of the single point individual fragment energies. This method is tested on polyhydroxy molecules at MP2 and B3LYP levels of theory. It is seen to be able to distinguish between weak ( approximately 1 kcal mol(-1)) and moderately strong ( approximately 5 kcal mol(-1)) hydrogen bonds in polyhydroxy molecules.
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